data_A1CGP
# 
_chem_comp.id                                    A1CGP 
_chem_comp.name                                  "[(3R,4S)-4-(thiophen-3-yl)pyrrolidin-3-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-13 
_chem_comp.pdbx_modified_date                    2025-10-31 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        183.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7IFI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1CGP C10 C1  C 0 1 Y N N N N N 25.382 1.517  60.210 -2.992 0.512  0.928  C10 A1CGP 1  
A1CGP O01 O1  O 0 1 N N N N N N 20.279 1.129  60.616 2.908  2.253  -0.375 O01 A1CGP 2  
A1CGP C02 C2  C 0 1 N N N N N N 21.026 0.315  61.475 2.099  1.470  0.506  C02 A1CGP 3  
A1CGP C03 C3  C 0 1 N N R N N N 21.524 -0.851 60.662 1.508  0.286  -0.262 C03 A1CGP 4  
A1CGP C04 C4  C 0 1 N N N N N N 20.353 -1.667 60.093 2.621  -0.700 -0.663 C04 A1CGP 5  
A1CGP N05 N1  N 0 1 N N N N N N 20.740 -2.120 58.763 2.329  -1.983 0.013  N05 A1CGP 6  
A1CGP C06 C5  C 0 1 N N N N N N 22.036 -1.463 58.424 0.863  -1.991 0.250  C06 A1CGP 7  
A1CGP C07 C6  C 0 1 N N S N N N 22.244 -0.361 59.456 0.558  -0.524 0.650  C07 A1CGP 8  
A1CGP C08 C7  C 0 1 Y N N N N N 23.655 0.050  59.644 -0.881 -0.181 0.365  C08 A1CGP 9  
A1CGP C09 C8  C 0 1 Y N N N N N 24.017 1.361  60.155 -1.754 0.250  1.349  C09 A1CGP 10 
A1CGP S11 S1  S 0 1 Y N N N N N 26.133 0.227  59.698 -3.104 0.204  -0.800 S11 A1CGP 11 
A1CGP C12 C9  C 0 1 Y N N N N N 24.737 -0.674 59.377 -1.411 -0.271 -0.856 C12 A1CGP 12 
A1CGP H1  H1  H 0 1 N N N N N N 25.878 2.410  60.560 -3.803 0.856  1.553  H1  A1CGP 13 
A1CGP H2  H2  H 0 1 N N N N N N 19.948 1.878  61.097 3.315  3.023  0.045  H2  A1CGP 14 
A1CGP H3  H3  H 0 1 N N N N N N 21.877 0.880  61.885 2.712  1.101  1.328  H3  A1CGP 15 
A1CGP H4  H4  H 0 1 N N N N N N 20.393 -0.044 62.300 1.292  2.086  0.902  H4  A1CGP 16 
A1CGP H5  H5  H 0 1 N N N N N N 22.175 -1.496 61.271 0.976  0.637  -1.146 H5  A1CGP 17 
A1CGP H6  H6  H 0 1 N N N N N N 19.453 -1.038 60.028 2.620  -0.841 -1.744 H6  A1CGP 18 
A1CGP H7  H7  H 0 1 N N N N N N 20.149 -2.533 60.740 3.590  -0.319 -0.340 H7  A1CGP 19 
A1CGP H8  H8  H 0 1 N N N N N N 20.041 -1.860 58.097 2.836  -2.057 0.882  H8  A1CGP 20 
A1CGP H10 H10 H 0 1 N N N N N N 22.857 -2.193 58.476 0.327  -2.258 -0.661 H10 A1CGP 21 
A1CGP H11 H11 H 0 1 N N N N N N 21.991 -1.033 57.412 0.608  -2.672 1.061  H11 A1CGP 22 
A1CGP H12 H12 H 0 1 N N N N N N 21.697 0.520  59.090 0.792  -0.354 1.701  H12 A1CGP 23 
A1CGP H13 H13 H 0 1 N N N N N N 23.305 2.116  60.453 -1.454 0.366  2.381  H13 A1CGP 24 
A1CGP H14 H14 H 0 1 N N N N N N 24.727 -1.689 59.009 -0.883 -0.588 -1.743 H14 A1CGP 25 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1CGP C06 N05 SING N N 1  
A1CGP C06 C07 SING N N 2  
A1CGP N05 C04 SING N N 3  
A1CGP C12 C08 DOUB Y N 4  
A1CGP C12 S11 SING Y N 5  
A1CGP C07 C08 SING N N 6  
A1CGP C07 C03 SING N N 7  
A1CGP C08 C09 SING Y N 8  
A1CGP S11 C10 SING Y N 9  
A1CGP C04 C03 SING N N 10 
A1CGP C09 C10 DOUB Y N 11 
A1CGP O01 C02 SING N N 12 
A1CGP C03 C02 SING N N 13 
A1CGP C10 H1  SING N N 14 
A1CGP O01 H2  SING N N 15 
A1CGP C02 H3  SING N N 16 
A1CGP C02 H4  SING N N 17 
A1CGP C03 H5  SING N N 18 
A1CGP C04 H6  SING N N 19 
A1CGP C04 H7  SING N N 20 
A1CGP N05 H8  SING N N 21 
A1CGP C06 H10 SING N N 22 
A1CGP C06 H11 SING N N 23 
A1CGP C07 H12 SING N N 24 
A1CGP C09 H13 SING N N 25 
A1CGP C12 H14 SING N N 26 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1CGP SMILES           ACDLabs              14.52   OCC1CNCC1c1ccsc1                                                                    
A1CGP InChI            InChI                1.06    "InChI=1S/C9H13NOS/c11-5-8-3-10-4-9(8)7-1-2-12-6-7/h1-2,6,8-11H,3-5H2/t8-,9-/m1/s1" 
A1CGP InChIKey         InChI                1.06    SWXORFHOLPJLTG-RKDXNWHRSA-N                                                         
A1CGP SMILES_CANONICAL CACTVS               3.385   "OC[C@H]1CNC[C@@H]1c2cscc2"                                                         
A1CGP SMILES           CACTVS               3.385   "OC[CH]1CNC[CH]1c2cscc2"                                                            
A1CGP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cscc1[C@H]2CNC[C@@H]2CO"                                                         
A1CGP SMILES           "OpenEye OEToolkits" 3.1.0.0 c1cscc1C2CNCC2CO                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CGP "SYSTEMATIC NAME" ACDLabs              14.52   "[(3R,4S)-4-(thiophen-3-yl)pyrrolidin-3-yl]methanol"     
A1CGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{R},4~{S})-4-thiophen-3-ylpyrrolidin-3-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CGP "Create component" 2025-06-13 RCSB 
A1CGP "Initial release"  2025-11-05 RCSB 
# 
